Structure Determinations of Tris(pentafluoroethyl)gallane and -indane Dihydrate, [Ga(C2F5)3(OH2)2] and [In(C2F5)3(OH2)2], in the Solid and Gaseous Phases

有了这个小项目，我们建议研究三（五氟乙基）镓烷和茚满二水合物，[Ga（C2 F5）3（OH 2）2]和[In（C2 F5）3（OH 2）2]，在气相中通过电子衍射和在固态中通过X射线衍射原位生长的晶体的结构。基础化合物三（五氟乙基）没食子烷和-茚满是刘易斯酸的罕见实例，其可以同时被描述为超硬和超软。由于这个原因，这种体系的加合物形成是特别感兴趣的。对于三（五氟乙基）没食子烷二水合物，我们已经能够在初步实验中表明，它具有足够的挥发性，可以在不分解的情况下蒸发，因此可以作为气相中的游离分子进行研究。我们希望获得有关这些化合物结构的详细信息，这将提高我们对其稳定性和反应性以及潜在的刘易斯酸的稳定性和反应性的了解。通过比较气体和固体状态的结构，我们将能够区分这些系统中典型的分子间和分子内相互作用。这些实验研究将伴随着高水平的量子化学方法。应该指出的是，这也提供了获得重元素自由分子结构数据的可能性，迄今为止只有很少的例子，特别是关于同时获得固相和气相的这些数据;这些数据是量子化学方法的有价值的参考系统，这些数据通常对重原子的参考很少。样品制备和纯化将由Berthold Hoge的小组进行，而气体和固体状态的结构研究将在Norbert Mitzel小组的核心设施GED@BI（气体电子衍射和小分子结构中心）进行。

With this small project we propose to study the structures of tris(pentafluoroethyl)gallane and -indane dihydrate, [Ga(C2F5)3(OH2)2] and [In(C2F5)3(OH2)2], in the gas phase by electron diffraction and in the solid state by X-ray diffraction on in situ-grown crystals. The underlying compounds tris(pentafluoroethyl)gallane and -indane are rare examples of Lewis acids that can be described as being superhard and supersoft at the same time. For this reason, the adduct formation of such systems is of particular interest. For tris(pentafluoroethyl)gallane dihydrate, we have already been able to show in preliminary experiments that it has sufficient volatility to be evaporated without decomposition and can thus be studied as a free molecule in the gas phase. We expect to obtain detailed information about the structures of these compounds, which will improve our understanding of their stability and reactivity and that of the underlying Lewis acids. By comparing gas and solid state structures, we will be able to distinguish typical inter- and intramolecular interactions in these systems. These experimental investigations will be accompanied by high-level quantum chemical methods. It should be noted that this also offers the possibility of obtaining structural data for free molecules of heavy elements, for which there are only few examples so far, especially with respect to the simultaneous availability of such data for the solid and gas phases; such data are valuable reference systems for quantum chemical methods, which are usually poorly referenced for heavy atoms. Sample preparation and purification will be carried out by Berthold Hoge's group, while the structural studies in gas and solid state will be performed at the core facility GED@BI (Centre for Gas Electron Diffraction and Small Molecule Structures) in Norbert Mitzel's group.